CID 4200705

1-anilino-6-phenyl-2,5-dithiobiurea

Structural Information

Molecular Formula
C14H15N5S2
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=S)NNC2=CC=CC=C2
InChI
InChI=1S/C14H15N5S2/c20-13(15-11-7-3-1-4-8-11)17-19-14(21)18-16-12-9-5-2-6-10-12/h1-10,16H,(H2,15,17,20)(H2,18,19,21)
InChIKey
LYRPYOCEWWWKIH-UHFFFAOYSA-N
Compound name
1-anilino-3-(phenylcarbamothioylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.07687 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.08415 164.0
[M+Na]+ 340.06609 167.1
[M-H]- 316.06959 168.9
[M+NH4]+ 335.11069 176.8
[M+K]+ 356.04003 159.7
[M+H-H2O]+ 300.07413 155.2
[M+HCOO]- 362.07507 180.2
[M+CH3COO]- 376.09072 212.2
[M+Na-2H]- 338.05154 169.2
[M]+ 317.07632 159.5
[M]- 317.07742 159.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.